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NWChem input/output files


Input file: xxxx.nw

title "Nitrogen cc-pvdz SCF geometry optimization"
geometry  
  n 0 0 0
  n 0 0 1.08
end
basis
  n library cc-pvdz
end
task scf


Output file: xxxx.out

Using MPI implementation 'scampi' on       2 node(s), 4 processes.
Taking nodenames from "/tmp/pbsnodefile", number of nodes specified by -np
/opt/scali/bin/mpimon -stdin all  /home/panor/pkg/nwchem/nwchem-4.1/bin/LINUX/nwchem  n2 --  n199 1 n199 1 n198 1 n198 1
ARMCI configured for 2 cluster nodes
 argument  1 = n2
  Unable to open n2 --- appending .nw
                                         
                                         


              Northwest Computational Chemistry Package (NWChem) 4.1
              ------------------------------------------------------


                    Environmental Molecular Sciences Laboratory
                       Pacific Northwest National Laboratory
                                Richland, WA 99352

                                         
                                         


                     COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998,
                               1999, 2000, 2001, 2002
                        Pacific Northwest National Laboratory,
                             Battelle Memorial Institute.

                            >>> All Rights Reserved <<<


                                    DISCLAIMER
                                    ----------

            This material was prepared as an account of work sponsored
            by an agency of the United States Government.  Neither the
            United States Government nor the United States Department
            of Energy, nor Battelle, nor any of their employees, MAKES
            ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL
            LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS,
            OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT,
            SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE
            WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS.


                                    LIMITED USE
                                    -----------

            This software (including any documentation) is being made
            available to you for your internal use only, solely for use
            in performance of work directly for the U.S. Federal
            Government or work under contracts with the U.S. Department
            of Energy or other U.S. Federal Government agencies.  This
            software is a version which has not yet been evaluated and
            cleared for commercialization.  Adherence to this notice
            may be necessary for the author, Battelle Memorial
            Institute, to successfully assert copyright in and
            commercialize this software. This software is not intended
            for duplication or distribution to third parties without
            the permission of the Manager of Software Products at
            Pacific Northwest National Laboratory, Richland,
            Washington, 99352.


                                  ACKNOWLEDGMENT
                                  --------------

            This software and its documentation were produced with
            Government support under Contract Number DE-AC06-76RLO-1830
            awarded by the United States Department of Energy.  The
            Government retains a paid-up non-exclusive, irrevocable
            worldwide license to reproduce, prepare derivative works,
            perform publicly and display publicly by or for the
            Government, including the right to distribute to other
            Government contractors.


           Job information
           ---------------

    hostname      = n199
    program       = nwchem-0(mpi:4792@n199)
    date          = Wed May 28 09:27:18 2003

    compiled      = Wed May 28 08:38:42 CEST 2003
    source        = /home/panor/pkg/nwchem/nwchem-4.1
    nwchem branch = 4.1
    input         = n2.nw
    prefix        = n2.
    data base     = ./n2.db
    status        = startup
    nproc         =    4
    time left     =     -1s



           Memory information
           ------------------

    heap      =    6553594 doubles =     50.0 Mbytes
    stack     =    6553587 doubles =     50.0 Mbytes
    global    =   13107200 doubles =    100.0 Mbytes (distinct from heap & stack)
    total     =   26214381 doubles =    200.0 Mbytes
    verify    = yes
    hardfail  = no 


           Directory information
           ---------------------

  0 permanent = .
  0 scratch   = /disk/local




                                NWChem Input Module
                                -------------------


                                                                                                                Nitrogen cc-pvdz SCF calculation
                                                                                                                --------------------------------


 Scaling coordinates for geometry "geometry" by  1.889725989
 (inverse scale =  0.529177249)

 ORDER OF PRIMARY AXIS IS BEING SET TO 4
 D4H symmetry detected

          ------
          auto-z
          ------


                             Geometry "geometry" -> ""
                             -------------------------

 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 n                    7.0000     0.00000000     0.00000000    -0.54000000
    2 n                    7.0000     0.00000000     0.00000000     0.54000000

      Atomic Mass 
      ----------- 

      n                 14.003070


 Effective nuclear repulsion energy (a.u.)      24.0089677787

            Nuclear Dipole moment (a.u.) 
            ----------------------------
        X                 Y               Z
 ---------------- ---------------- ----------------
     0.0000000000     0.0000000000     0.0000000000

      Symmetry information
      --------------------

 Group name             D4h       
 Group number             28
 Group order              16
 No. of unique centers     1

      Symmetry unique atoms

     1



                                Z-matrix (autoz)
                                -------- 

 Units are Angstrom for bonds and degrees for angles

      Type          Name      I     J     K     L     M      Value
      ----------- --------  ----- ----- ----- ----- ----- ----------
    1 Stretch                  1     2                       1.08000

 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 n                |   1 n                |     2.04090  |     1.08000
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          1
 ==============================================================================



                      Basis "ao basis" -> "" (cartesian)
                      -----
  n (Nitrogen)
  ------------
            Exponent  Coefficients 
       -------------- ---------------------------------------------------------
  1 S  9.04600000E+03  0.000700
  1 S  1.35700000E+03  0.005389
  1 S  3.09300000E+02  0.027406
  1 S  8.77300000E+01  0.103207
  1 S  2.85600000E+01  0.278723
  1 S  1.02100000E+01  0.448540
  1 S  3.83800000E+00  0.278238
  1 S  7.46600000E-01  0.015440

  2 S  9.04600000E+03 -0.000153
  2 S  1.35700000E+03 -0.001208
  2 S  3.09300000E+02 -0.005992
  2 S  8.77300000E+01 -0.024544
  2 S  2.85600000E+01 -0.067459
  2 S  1.02100000E+01 -0.158078
  2 S  3.83800000E+00 -0.121831
  2 S  7.46600000E-01  0.549003

  3 S  2.24800000E-01  1.000000

  4 P  1.35500000E+01  0.039919
  4 P  2.91700000E+00  0.217169
  4 P  7.97300000E-01  0.510319

  5 P  2.18500000E-01  1.000000

  6 D  8.17000000E-01  1.000000



 Summary of "ao basis" -> "" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 n                          cc-pvdz                  6       15   3s2p1d


                                 NWChem SCF Module
                                 -----------------


                         Nitrogen cc-pvdz SCF calculation



  ao basis        = "ao basis"
  functions       =    30
  atoms           =     2
  closed shells   =     7
  open shells     =     0
  charge          =   0.00
  wavefunction    = RHF 
  input vectors   = atomic
  output vectors  = ./n2.movecs
  use symmetry    = T
  symmetry adapt  = T


 Summary of "ao basis" -> "ao basis" (cartesian)
 ------------------------------------------------------------------------------
       Tag                 Description            Shells   Functions and Types
 ---------------- ------------------------------  ------  ---------------------
 n                          cc-pvdz                  6       15   3s2p1d


      Symmetry analysis of basis
      --------------------------

        a1g         7
        a1u         0
        a2g         0
        a2u         7
        b1g         1
        b1u         1
        b2g         1
        b2u         1
        eg          6
        eu          6


 Forming initial guess at       0.5s


      Superposition of Atomic Density Guess
      -------------------------------------

 Sum of atomic energies:        -108.60004629

      Non-variational initial energy
      ------------------------------

 Total energy =    -109.172911
 1-e energy   =    -194.701220
 2-e energy   =      61.519341
 HOMO         =      -0.421673
 LUMO         =       0.042733


      Symmetry analysis of molecular orbitals - initial
      -------------------------------------------------

  Numbering of irreducible representations: 

     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
     6 b1u         7 b2g         8 b2u         9 eg         10 eu      

  Orbital symmetries:

     1 a1g         2 a2u         3 a1g         4 a2u         5 eu      
     6 eu          7 a1g         8 eg          9 eg         10 a2u     
    11 a1g        12 eu         13 eu         14 a1g        15 eg      
    16 eg         17 a2u     


 Starting SCF solution at       0.9s



 ----------------------------------------------
         Quadratically convergent ROHF

 Convergence threshold     :          1.000E-04
 Maximum no. of iterations :           20
 Final Fock-matrix accuracy:          1.000E-07
 ----------------------------------------------


 #quartets = 2.094E+03 #integrals = 2.324E+04 #direct =  0.0% #cached =100.0%


 Integral file          = /disk/local/n2.aoints.0
 Record size in doubles =  65536        No. of integs per rec  =  43688
 Max. records in memory =      2        Max. records in file   =  30946
 No. of bits per label  =      8        No. of bits per value  =     64


File balance: exchanges=     0  moved=     0  time=   0.0


              iter       energy          gnorm     gmax       time
             ----- ------------------- --------- --------- --------
                 1     -108.9447472625  4.19E-01  1.88E-01      1.1
                 2     -108.9554152148  1.01E-01  4.86E-02      1.1
                 3     -108.9561021241  1.58E-03  9.47E-04      1.2
                 4     -108.9561022622  6.10E-06  4.21E-06      1.3


       Final RHF  results 
       ------------------ 

         Total SCF energy =   -108.956102262230
      One-electron energy =   -194.981096425708
      Two-electron energy =     62.016026384788
 Nuclear repulsion energy =     24.008967778690

        Time for solution =      0.4s



       Symmetry analysis of molecular orbitals - final
       -----------------------------------------------

  Numbering of irreducible representations: 

     1 a1g         2 a1u         3 a2g         4 a2u         5 b1g     
     6 b1u         7 b2g         8 b2u         9 eg         10 eu      

  Orbital symmetries:

     1 a1g         2 a2u         3 a1g         4 a2u         5 a1g     
     6 eu          7 eu          8 eg          9 eg         10 a2u     
    11 a1g        12 eu         13 eu         14 a1g        15 eg      
    16 eg         17 a2u     

             Final eigenvalues
             -----------------

              1      
    1  -15.6821
    2  -15.6783
    3   -1.4847
    4   -0.7688
    5   -0.6283
    6   -0.6161
    7   -0.6161
    8    0.1847
    9    0.1847
   10    0.5983
   11    0.7988
   12    0.8667
   13    0.8667
   14    0.8822
   15    1.0548
   16    1.0548
   17    1.1312

                       ROHF Final Molecular Orbital Analysis
                       -------------------------------------

 Vector    2  Occ=2.000000E+00  E=-1.567832E+01  Symmetry=a2u
              MO Center= -1.3E-17, -3.5E-18, -8.7E-13, r^2= 3.1E-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     1      0.708324  1 N  s                 16     -0.708324  2 N  s          

 Vector    3  Occ=2.000000E+00  E=-1.484656E+00  Symmetry=a1g
              MO Center=  2.2E-17,  4.1E-17, -7.0E-17, r^2= 4.3E-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     2      0.331438  1 N  s                 17      0.331438  2 N  s          
    21     -0.221699  2 N  pz                 6      0.221699  1 N  pz         
    18      0.184314  2 N  s                  3      0.184314  1 N  s          

 Vector    4  Occ=2.000000E+00  E=-7.688297E-01  Symmetry=a2u
              MO Center= -7.0E-16, -1.2E-16,  2.4E-15, r^2= 1.3E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      0.434738  2 N  s                  3     -0.434738  1 N  s          
     2     -0.324452  1 N  s                 17      0.324452  2 N  s          
    21      0.220378  2 N  pz                 6      0.220378  1 N  pz         

 Vector    5  Occ=2.000000E+00  E=-6.283102E-01  Symmetry=a1g
              MO Center= -1.9E-16, -3.8E-16, -2.3E-15, r^2= 1.2E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     6      0.453148  1 N  pz                21     -0.453148  2 N  pz         
     3     -0.344929  1 N  s                 18     -0.344929  2 N  s          
    24     -0.209894  2 N  pz                 9      0.209894  1 N  pz         

 Vector    6  Occ=2.000000E+00  E=-6.161371E-01  Symmetry=eu
              MO Center=  1.8E-16, -5.5E-17, -1.3E-15, r^2= 8.9E-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.422830  1 N  px                19      0.422830  2 N  px         
     7      0.249771  1 N  px                22      0.249771  2 N  px         

 Vector    7  Occ=2.000000E+00  E=-6.161371E-01  Symmetry=eu
              MO Center=  2.8E-17,  3.5E-16,  2.9E-16, r^2= 8.9E-01
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      0.422830  2 N  py                 5      0.422830  1 N  py         
    23      0.249771  2 N  py                 8      0.249771  1 N  py         

 Vector    8  Occ=0.000000E+00  E= 1.846716E-01  Symmetry=eg
              MO Center=  2.7E-17,  3.2E-17, -5.8E-17, r^2= 1.4E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      0.689847  1 N  py                23     -0.689847  2 N  py         
     5      0.423587  1 N  py                20     -0.423587  2 N  py         

 Vector    9  Occ=0.000000E+00  E= 1.846716E-01  Symmetry=eg
              MO Center=  7.8E-16,  8.7E-17,  1.2E-15, r^2= 1.4E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      0.689847  2 N  px                 7     -0.689847  1 N  px         
    19      0.423587  2 N  px                 4     -0.423587  1 N  px         

 Vector   10  Occ=0.000000E+00  E= 5.982922E-01  Symmetry=a2u
              MO Center= -4.4E-18, -1.2E-17,  1.3E-15, r^2= 3.3E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      4.018813  2 N  s                  3     -4.018813  1 N  s          
    24     -2.668434  2 N  pz                 9     -2.668434  1 N  pz         
     2     -0.176453  1 N  s                 17      0.176453  2 N  s          

 Vector   11  Occ=0.000000E+00  E= 7.987516E-01  Symmetry=a1g
              MO Center=  6.5E-17, -1.7E-18, -7.5E-16, r^2= 1.8E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     9      0.867577  1 N  pz                24     -0.867577  2 N  pz         
    17     -0.525259  2 N  s                  2     -0.525259  1 N  s          
     3      0.426119  1 N  s                 18      0.426119  2 N  s          
    21      0.336251  2 N  pz                 6     -0.336251  1 N  pz         
     1     -0.274141  1 N  s                 16     -0.274141  2 N  s          

 Vector   12  Occ=0.000000E+00  E= 8.666569E-01  Symmetry=eu
              MO Center= -8.5E-16, -9.6E-16, -1.9E-15, r^2= 1.7E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    20      0.471886  2 N  py                 5      0.471886  1 N  py         
    23     -0.459179  2 N  py                 8     -0.459179  1 N  py         
     4      0.427135  1 N  px                19      0.427135  2 N  px         
     7     -0.415633  1 N  px                22     -0.415633  2 N  px         

 Vector   13  Occ=0.000000E+00  E= 8.666569E-01  Symmetry=eu
              MO Center=  3.4E-15, -3.1E-15, -1.4E-15, r^2= 1.7E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     4      0.471886  1 N  px                19      0.471886  2 N  px         
     7     -0.459179  1 N  px                22     -0.459179  2 N  px         
    20     -0.427135  2 N  py                 5     -0.427135  1 N  py         
    23      0.415633  2 N  py                 8      0.415633  1 N  py         

 Vector   14  Occ=0.000000E+00  E= 8.821523E-01  Symmetry=a1g
              MO Center= -2.7E-15,  4.2E-15,  1.7E-14, r^2= 2.4E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    18      1.078344  2 N  s                  3      1.078344  1 N  s          
    17     -0.707823  2 N  s                  2     -0.707823  1 N  s          
     9     -0.450309  1 N  pz                24      0.450309  2 N  pz         
    21     -0.409356  2 N  pz                 6      0.409356  1 N  pz         
    16     -0.323430  2 N  s                  1     -0.323430  1 N  s          

 Vector   15  Occ=0.000000E+00  E= 1.054778E+00  Symmetry=eg
              MO Center=  1.2E-16,  2.2E-17,  3.6E-15, r^2= 1.9E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
    22      1.147272  2 N  px                 7     -1.147272  1 N  px         
    19     -0.720410  2 N  px                 4      0.720410  1 N  px         
    23      0.223548  2 N  py                 8     -0.223548  1 N  py         

 Vector   16  Occ=0.000000E+00  E= 1.054778E+00  Symmetry=eg
              MO Center= -2.9E-17,  1.8E-16, -1.5E-16, r^2= 1.9E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     8      1.147272  1 N  py                23     -1.147272  2 N  py         
     5     -0.720410  1 N  py                20      0.720410  2 N  py         
    22      0.223548  2 N  px                 7     -0.223548  1 N  px         

 Vector   17  Occ=0.000000E+00  E= 1.131186E+00  Symmetry=a2u
              MO Center= -1.8E-16, -2.5E-16, -2.0E-14, r^2= 1.3E+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
     3      2.151636  1 N  s                 18     -2.151636  2 N  s          
     6      0.662690  1 N  pz                21      0.662690  2 N  pz         
    24      0.437540  2 N  pz                 9      0.437540  1 N  pz         
    15     -0.380049  1 N  dzz               30      0.380049  2 N  dzz        
     2     -0.369853  1 N  s                 17      0.369853  2 N  s          


 center of mass
 --------------
 x =   0.00000000 y =   0.00000000 z =   0.00000000

 moments of inertia (a.u.)
 ------------------
          29.163419613170           0.000000000000           0.000000000000
           0.000000000000          29.163419613170           0.000000000000
           0.000000000000           0.000000000000           0.000000000000

  Mulliken analysis of the total density
  --------------------------------------

    Atom       Charge   Shell Charges
 -----------   ------   -------------------------------------------------------
    1 N    7     7.00   2.00  0.85  0.90  2.15  1.04  0.06
    2 N    7     7.00   2.00  0.85  0.90  2.15  1.04  0.06

       Multipole analysis of the density wrt the origin
       ------------------------------------------------

     L   x y z        total         open         nuclear
     -   - - -        -----         ----         -------
     0   0 0 0      0.000000      0.000000     14.000000

     1   1 0 0      0.000000      0.000000      0.000000
     1   0 1 0      0.000000      0.000000      0.000000
     1   0 0 1      0.000000      0.000000      0.000000

     2   2 0 0     -7.503357      0.000000      0.000000
     2   1 1 0      0.000000      0.000000      0.000000
     2   1 0 1      0.000000      0.000000      0.000000
     2   0 2 0     -7.503357      0.000000      0.000000
     2   0 1 1      0.000000      0.000000      0.000000
     2   0 0 2     -8.651632      0.000000     14.578513


 Parallel integral file used       4 records with       0 large values


 Task  times  cpu:        0.9s     wall:        1.5s


                                NWChem Input Module
                                -------------------


 Summary of allocated global arrays
-----------------------------------
  No active global arrays



                         GA Statistics for process    0
                         ------------------------------

       create   destroy   get      put      acc     scatter   gather  read&inc
calls:  256      256     2391      980     1206        0        0        0     
bytes total:             2.38e+06 5.94e+05 1.26e+06 0.00e+00 0.00e+00 0.00e+00
bytes remote:            8.78e+05 1.82e+05 6.54e+05 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 56784 bytes

MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:

	allocation statistics:
					      heap	     stack
					      ----	     -----
	current number of blocks	         0	         0
	maximum number of blocks	        18	        14
	current total bytes		         0	         0
	maximum total bytes		   1059668	  14487772
	maximum total K-bytes		      1060	     14488
	maximum total M-bytes		         2	        15



                                  ACKNOWLEDGEMENT
                                  ---------------

            Please use the following acknowledgement where appropriate 
            for results obtained with NWChem:

            High Performance Computational Chemistry Group, "NWChem, A
            Computational Chemistry Package for Parallel Computers, 
            Version 4.1" (2002), Pacific Northwest National Laboratory,
            Richland, Washington 99352-0999, USA.


                                     CITATION
                                     --------

            Please use the following citation when publishing results
            obtained with NWChem:

            R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis,
            E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, W. de Jong,
            S. Hirata, M. T. Hackler, J. Anchell, D. Bernholdt, P. Borowski,
            T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood,
            H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess,
            J. Jaffe, B. Johnson, J. Ju, R. Kendall, R. Kobayashi, R. Kutteh,
            Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima,
            J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor,
            G. Thomas, J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang,
            "NWChem, A Computational Chemistry Package for Parallel Computers, 
            Version 4.1" (2002),
                      Pacific Northwest National Laboratory,
                      Richland, Washington 99352-0999, USA.



 Total times  cpu:        1.0s     wall:        1.7s






Page last modified: 2003-05-28 09:29
For more information contact us at info@nsc.liu.se.